[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate

C26H29F3N2O2 — CID 129230536

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21
InChIInChI=1S/C26H29F3N2O2/c1-16(2)20-12-11-17(3)13-23(20)33-24(32)15-31-22-10-5-4-9-21(22)30-25(31)18-7-6-8-19(14-18)26(27,28)29/h4-10,14,16-17,20,23H,11-13,15H2,1-3H3/t17-,20+,23-/m1/s1
InChIKeyZSBKJAQHLYATHS-DHJUGAMNSA-N
MW458.52 g/mol
LogP6.73
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate (PubChem CID 129230536) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
PubChem CID129230536
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21
InChIInChI=1S/C26H29F3N2O2/c1-16(2)20-12-11-17(3)13-23(20)33-24(32)15-31-22-10-5-4-9-21(22)30-25(31)18-7-6-8-19(14-18)26(27,28)29/h4-10,14,16-17,20,23H,11-13,15H2,1-3H3/t17-,20+,23-/m1/s1
InChIKeyZSBKJAQHLYATHS-DHJUGAMNSA-N
XLogP6.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate (CID 129230536) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?
The InChIKey is ZSBKJAQHLYATHS-DHJUGAMNSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-16(2)20-12-11-17(3)13-23(20)33-24(32)15-31-22-10-5-4-9-21(22)30-25(31)18-7-6-8-19(14-18)26(27,28)29/h4-10,14,16-17,20,23H,11-13,15H2,1-3H3/t17-,20+,23-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate has a molecular weight of 458.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 129230536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).